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Efficient nitrogen fixation to ammonia on MXenes
Shao M.1; Shao Y.1,2; Chen W.1; Ao K.L.1; Tong R.1; Zhu Q.1; Chan I.N.1; Ip W.F.1; Shi X.2; Pan H.1
2018
Source PublicationPhysical Chemistry Chemical Physics
ISSN14639076
Volume20Issue:21Pages:14504-14512
Abstract

Active catalysts for nitrogen fixation (N-fixation) have been widely pursued through constant efforts for industrial applications. Here, we report a family of catalysts, MXenes (MX: M = Mo, Ta, Ti, and W; X = C and N), for application in N-fixation based on density functional theory calculations. We find that the catalytic performance of MXenes strongly depends on the reaction energy in each reaction step. More exothermic steps lead to higher catalytic performance in the course of N-fixation. We show that the reaction energy in N-fixation is strongly affected by the charge transfer: (1) if N atoms gain more electrons in a step, the reaction is exothermic with a larger reaction energy; (2) if N atoms lose electrons in a step, the reaction is endothermic in general. We further show that MoC and WC are highly active for N-fixation due to their exothermic reactions and strong charge transfer, which may be applicable in the chemical-engineering industry.

DOI10.1039/c8cp01396a
URLView the original
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000434246300021
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Citation statistics
Document TypeJournal article
CollectionDEPARTMENT OF PHYSICS AND CHEMISTRY
INSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Affiliation1.Universidade de Macau
2.Southern University of Science and Technology
Recommended Citation
GB/T 7714
Shao M.,Shao Y.,Chen W.,et al. Efficient nitrogen fixation to ammonia on MXenes[J]. Physical Chemistry Chemical Physics,2018,20(21):14504-14512.
APA Shao M..,Shao Y..,Chen W..,Ao K.L..,Tong R..,...&Pan H..(2018).Efficient nitrogen fixation to ammonia on MXenes.Physical Chemistry Chemical Physics,20(21),14504-14512.
MLA Shao M.,et al."Efficient nitrogen fixation to ammonia on MXenes".Physical Chemistry Chemical Physics 20.21(2018):14504-14512.
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